Abstract

The high industrial and technological importance of alumina warrants thorough investigation of its structure and properties. Although the stable α-alumina phase is well characterised, many of its metastable structures are not. One of these metastable structures, κ-alumina (κ-Al₂O₃), has been subject of a recent investigation using first principles calculations based on periodic density functional theory (DFT). The purpose of this paper is to investigate the structure of κ-Al₂O₃ using empirical modelling methods. A dipolar shell model is used to calculate the total energy, incorporating the Buckingham model for short-range repulsion and the Ewald method for electrostatic contributions. Four different sets of potential parameters are used for comparison. The resultant minimum energy configurations determined for three of the potential parameters used are found to be in agreement with each other, the first principles study, and experimental data.